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Training network for COmputational Spectroscopy In Natural sciences and Engineering

Deliverables

Progress report by ESRs

Submission of progress report I and II by ESRs (M21 and M34);

Progress Report

Report on progress of COSINE will be delivered to the EU;

Methods for OPA spectra of solvated systems

Presentation of methods for the calculation of one-photon absorption (OPA) spectra for solvated systems in M24;

ADC (damped) response functions

Presentation of matrix formulations of regular and damped linear, quadratic, and cubic response functions for ADC(2) andADC(3) as well as damped linear response functions for MC-srDFT in M21;

New embedding model formulations

Development of new multiscale simulation strategies tailored for accurate prediction of vibrational and especially electronic properties of molecules embedded in complex environments. Formulation of new methods for inclusion of environmental effects into QC methods in M21;

Publications starting

Publications in international journals starting (M15);

Personal career development plans

Personal career development plan prepared;

CC damped/multilevel response functions

Formulation of damped/multilevel nonlinear response theory for CC wave function theory in M21;

Methods for X-ray/PES spectroscopies

Development of standard and damped response-theory based approaches routed on the CC family of wave-function approximations to simulate linear and non-linear spectroscopies in the highly energetic X-ray region. Presentation of numerical methods for advanced X-ray/photoelectron spectroscopies in M21;

Recruitment of administrative assistant

Recruitment of administrative assistant at UHEI completed (M1);

Annual Workshops

1st and 2nd annual COSINE workshop (M17 & M30) – ESR training additionally includes organization of the workshop;

COSINE Schools

1st and 2nd COSINE school (M21 and M36);

Training at kick-off meeting

Training at COSINE kick-off meeting (M11);

Setup COSINE-wiki

Set-up of COSINE wiki (M6) – further progressive build-up throughout the COSINE funding period;

Setup webpage/facebook/Youtube channel

Webpage setup completed (M2);

Data Management Plan presented

Data Management Plan presented – yearly revised;

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Publications

One-Photon Absorption Properties from a Hybrid Polarizable Density Embedding/Complex Polarization Propagator Approach for Polarizable Solutions

Author(s): Dalibor Hršak, Morten Steen Nørby, Sonia Coriani, Jacob Kongsted
Published in: Journal of Chemical Theory and Computation, Issue 14/4, 2018, Page(s) 2145-2154, ISSN 1549-9618
DOI: 10.1021/acs.jctc.8b00155

Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples

Author(s): Bruno Nunes Cabral Tenorio, Torsha Moitra, Marco Antonio Chaer Nascimento, Alexandre Braga Rocha, Sonia Coriani
Published in: The Journal of Chemical Physics, Issue 150/22, 2019, Page(s) 224104, ISSN 0021-9606
DOI: 10.1063/1.5096777

X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory

Author(s): Rolf H. Myhre, Sonia Coriani, Henrik Koch
Published in: The Journal of Physical Chemistry A, Issue 123/45, 2019, Page(s) 9701-9711, ISSN 1089-5639
DOI: 10.1021/acs.jpca.9b06590

Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states

Author(s): Marta L. Vidal, Anna I. Krylov, Sonia Coriani
Published in: Physical Chemistry Chemical Physics, Issue 22, 2020, Page(s) 2693, ISSN 1463-9076
DOI: 10.1039/c9cp03695d

Structure Elucidation of Prenyl- and Geranyl-Substituted Coumarins in Gerbera piloselloides by NMR Spectroscopy, Electronic Circular Dichroism Calculations, and Single Crystal X-ray Crystallography

Author(s): Tuo Li, Xue Ma, Daniil Fedotov, Louise Kjaerulff, Karla Frydenvang, Sonia Coriani, Paul Robert Hansen, Kenneth T. Kongstad, Dan Staerk
Published in: Molecules, Issue 25/7, 2020, Page(s) 1706, ISSN 1420-3049
DOI: 10.3390/molecules25071706

Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors

Author(s): Laurens D. M. Peters, Jörg Kussmann, Christian Ochsenfeld
Published in: Journal of Chemical Theory and Computation, Issue 15/12, 2019, Page(s) 6647-6659, ISSN 1549-9618
DOI: 10.1021/acs.jctc.9b00859

Rational Design of Nile Red Analogs for Sensing in Membranes

Author(s): Salvatore Prioli, Peter Reinholdt, Mick Hornum, Jacob Kongsted
Published in: The Journal of Physical Chemistry B, Issue 123/49, 2019, Page(s) 10424-10432, ISSN 1520-6106
DOI: 10.1021/acs.jpcb.9b09691

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

Author(s): Maximilian Scheurer, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted
Published in: Journal of Chemical Theory and Computation, Issue 15/11, 2019, Page(s) 6154-6163, ISSN 1549-9618
DOI: 10.1021/acs.jctc.9b00758

Computational Design and Synthesis of a Deeply Red-Shifted and Bistable Azobenzene

Author(s): David B. Konrad, Gökcen Savasci, Lars Allmendinger, Dirk Trauner, Christian Ochsenfeld, Ahmed M. Ali
Published in: Journal of the American Chemical Society, Issue 142/14, 2020, Page(s) 6538-6547, ISSN 0002-7863
DOI: 10.1021/jacs.9b10430

Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics

Author(s): Laurens D. M. Peters, Jörg Kussmann, Christian Ochsenfeld
Published in: The Journal of Physical Chemistry Letters, Issue 11/10, 2020, Page(s) 3955-3961, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.0c00320